5-[1-[(7E)-4-dibenzothiophen-3-yl-5-methyl-2-naphthalen-1-yl-5,6-dihydro-1,3-diazocin-8-yl]-9H-fluoren-2-yl]benzo[b]carbazole

C58H39N3S — CID 167043689

IUPAC5-[1-[(7E)-4-dibenzothiophen-3-yl-5-methyl-2-naphthalen-1-yl-5,6-dihydro-1,3-diazocin-8-yl]-9H-fluoren-2-yl]benzo[b]carbazole
SMILESCC1C/C=C(c2c(-n3c4ccccc4c4cc5ccccc5cc43)ccc3c2Cc2ccccc2-3)\N=C(c2cccc3ccccc23)/N=C\1c1ccc2c(c1)sc1ccccc12
InChIInChI=1S/C58H39N3S/c1-35-25-29-50(59-58(47-22-12-17-36-13-4-6-18-41(36)47)60-57(35)40-26-27-46-45-21-9-11-24-54(45)62-55(46)34-40)56-49-32-39-16-5-7-19-42(39)43(49)28-30-52(56)61-51-23-10-8-20-44(51)48-31-37-14-2-3-15-38(37)33-53(48)61/h2-24,26-31,33-35H,25,32H2,1H3/b50-29-,59-58-,60-57+
InChIKeyPQTISLSBQCPPJB-MSSYDIRISA-N
MW810.04 g/mol
LogP15.35
Rot. Bonds4

About 5-[1-[(7E)-4-dibenzothiophen-3-yl-5-methyl-2-naphthalen-1-yl-5,6-dihydro-1,3-diazocin-8-yl]-9H-fluoren-2-yl]benzo[b]carbazole

5-[1-[(7E)-4-dibenzothiophen-3-yl-5-methyl-2-naphthalen-1-yl-5,6-dihydro-1,3-diazocin-8-yl]-9H-fluoren-2-yl]benzo[b]carbazole (PubChem CID 167043689) has the molecular formula C58H39N3S and a molecular weight of 810.04 g/mol. Its IUPAC name is 5-[1-[(7E)-4-dibenzothiophen-3-yl-5-methyl-2-naphthalen-1-yl-5,6-dihydro-1,3-diazocin-8-yl]-9H-fluoren-2-yl]benzo[b]carbazole.

Molecular Properties

Compound Name5-[1-[(7E)-4-dibenzothiophen-3-yl-5-methyl-2-naphthalen-1-yl-5,6-dihydro-1,3-diazocin-8-yl]-9H-fluoren-2-yl]benzo[b]carbazole
PubChem CID167043689
Molecular FormulaC58H39N3S
Molecular Weight810.04 g/mol
Exact Mass809.29
IUPAC Name5-[1-[(7E)-4-dibenzothiophen-3-yl-5-methyl-2-naphthalen-1-yl-5,6-dihydro-1,3-diazocin-8-yl]-9H-fluoren-2-yl]benzo[b]carbazole
SMILESCC1C/C=C(c2c(-n3c4ccccc4c4cc5ccccc5cc43)ccc3c2Cc2ccccc2-3)\N=C(c2cccc3ccccc23)/N=C\1c1ccc2c(c1)sc1ccccc12
InChIInChI=1S/C58H39N3S/c1-35-25-29-50(59-58(47-22-12-17-36-13-4-6-18-41(36)47)60-57(35)40-26-27-46-45-21-9-11-24-54(45)62-55(46)34-40)56-49-32-39-16-5-7-19-42(39)43(49)28-30-52(56)61-51-23-10-8-20-44(51)48-31-37-14-2-3-15-38(37)33-53(48)61/h2-24,26-31,33-35H,25,32H2,1H3/b50-29-,59-58-,60-57+
InChIKeyPQTISLSBQCPPJB-MSSYDIRISA-N
XLogP15.35
TPSA29.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.04
LogP ≤ 515.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-[1-[(7E)-4-dibenzothiophen-3-yl-5-methyl-2-naphthalen-1-yl-5,6-dihydro-1,3-diazocin-8-yl]-9H-fluoren-2-yl]benzo[b]carbazole with MolForge

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Related Compounds

5-[1-[(7E)-4-dibenzothiophen-3-yl-5-methyl-2-naphthalen-2-yl-5,6-dihydro-1,3-diazocin-8-yl]naphtho[2,3-b][1]benzofuran-2-yl]benzo[b]carbazole
CID 167043343
12-[2-[(7E)-4-dibenzothiophen-3-yl-5-methyl-2-phenyl-5,6-dihydro-1,3-diazocin-8-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 155043128
5-[2-dibenzothiophen-3-yl-4-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole
CID 155475053
5-[2-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole
CID 146621284
12-[3-[(7E)-8-dibenzothiophen-4-yl-5-methyl-2-(9-phenylcarbazol-1-yl)-5,6-dihydro-1,3-diazocin-4-yl]dibenzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
CID 166699533
5-[3-[(7E)-4-dibenzothiophen-4-yl-5-methyl-2-naphthalen-2-yl-5,6-dihydro-1,3-diazocin-8-yl]dibenzofuran-4-yl]benzo[b]carbazole
CID 166700225
5-[4-(4-dibenzothiophen-3-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)naphthalen-2-yl]benzo[b]carbazole
CID 146621642
5-[3-[4-naphthalen-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]benzo[b]carbazole
CID 155034505
5-[2-dibenzothiophen-2-yl-4-[4,6-di(phenanthren-1-yl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole
CID 155474637
9-[2-[4-(4-dibenzothiophen-3-ylphenyl)-6-naphthalen-1-yl-1,3,5-triazin-2-yl]-5-phenylphenyl]carbazole
CID 172500292
5-[5-[4-(4-dibenzothiophen-3-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-phenylphenyl]benzo[b]carbazole
CID 172500432
5-[3-[4-(6H-benzo[c]chromen-8-yl)-6-dibenzothiophen-3-yl-1,3,5-triazin-2-yl]naphtho[2,3-b][1]benzofuran-1-yl]benzo[b]carbazole
CID 166699339

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(7E)-4-dibenzothiophen-3-yl-5-methyl-2-naphthalen-1-yl-5,6-dihydro-1,3-diazocin-8-yl]-9H-fluoren-2-yl]benzo[b]carbazole?
The IUPAC name of 5-[1-[(7E)-4-dibenzothiophen-3-yl-5-methyl-2-naphthalen-1-yl-5,6-dihydro-1,3-diazocin-8-yl]-9H-fluoren-2-yl]benzo[b]carbazole (CID 167043689) is 5-[1-[(7E)-4-dibenzothiophen-3-yl-5-methyl-2-naphthalen-1-yl-5,6-dihydro-1,3-diazocin-8-yl]-9H-fluoren-2-yl]benzo[b]carbazole.
What is the SMILES notation for 5-[1-[(7E)-4-dibenzothiophen-3-yl-5-methyl-2-naphthalen-1-yl-5,6-dihydro-1,3-diazocin-8-yl]-9H-fluoren-2-yl]benzo[b]carbazole?
The canonical SMILES for 5-[1-[(7E)-4-dibenzothiophen-3-yl-5-methyl-2-naphthalen-1-yl-5,6-dihydro-1,3-diazocin-8-yl]-9H-fluoren-2-yl]benzo[b]carbazole is CC1C/C=C(c2c(-n3c4ccccc4c4cc5ccccc5cc43)ccc3c2Cc2ccccc2-3)\N=C(c2cccc3ccccc23)/N=C\1c1ccc2c(c1)sc1ccccc12.
What is the InChIKey of 5-[1-[(7E)-4-dibenzothiophen-3-yl-5-methyl-2-naphthalen-1-yl-5,6-dihydro-1,3-diazocin-8-yl]-9H-fluoren-2-yl]benzo[b]carbazole?
The InChIKey is PQTISLSBQCPPJB-MSSYDIRISA-N. The full InChI is InChI=1S/C58H39N3S/c1-35-25-29-50(59-58(47-22-12-17-36-13-4-6-18-41(36)47)60-57(35)40-26-27-46-45-21-9-11-24-54(45)62-55(46)34-40)56-49-32-39-16-5-7-19-42(39)43(49)28-30-52(56)61-51-23-10-8-20-44(51)48-31-37-14-2-3-15-38(37)33-53(48)61/h2-24,26-31,33-35H,25,32H2,1H3/b50-29-,59-58-,60-57+.
What are the key properties of 5-[1-[(7E)-4-dibenzothiophen-3-yl-5-methyl-2-naphthalen-1-yl-5,6-dihydro-1,3-diazocin-8-yl]-9H-fluoren-2-yl]benzo[b]carbazole?
5-[1-[(7E)-4-dibenzothiophen-3-yl-5-methyl-2-naphthalen-1-yl-5,6-dihydro-1,3-diazocin-8-yl]-9H-fluoren-2-yl]benzo[b]carbazole has a molecular weight of 810.04 g/mol, XLogP of 15.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(7E)-4-dibenzothiophen-3-yl-5-methyl-2-naphthalen-1-yl-5,6-dihydro-1,3-diazocin-8-yl]-9H-fluoren-2-yl]benzo[b]carbazole is sourced from PubChem (CID 167043689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).